3-bromo-1-(3-methylbutyl)-1H-1,2,4-triazole hydrobromide

• ChemBase ID: 120723
• Molecular Formular: C7H13Br2N3
• Molecular Mass: 299.00622
• Monoisotopic Mass: 296.94762143
• SMILES: n1c(nn(c1)CCC(C)C)Br.Br
• Canonical SMILES: CC(CCn1cnc(n1)Br)C.Br
• InChI: InChI=1S/C7H12BrN3.BrH/c1-6(2)3-4-11-5-9-7(8)10-11;/h5-6H,3-4H2,1-2H3;1H
• InChIKey: WXXDAPDJIOHJPT-UHFFFAOYSA-N

NAMES AND DATABASE IDS

Names

• IUPAC name: 3-bromo-1-(3-methylbutyl)-1H-1,2,4-triazole hydrobromide
• IUPAC Traditional name: 3-bromo-1-(3-methylbutyl)-1,2,4-triazole hydrobromide
• Synonyms: 3-bromo-1-isopentyl-1H-1,2,4-triazole hydrobromide

Database IDs

• PubChem SID: 162215076
• PubChem CID: 56723875

CALCULATED PROPERTIES

• H Acceptors: 2
• H Donor: 0
• LogD (pH = 5.5): 2.3841054
• LogD (pH = 7.4): 2.3841074
• Log P: 2.3841076
• Molar Refractivity: 60.6552 cm^3
• Polarizability: 18.380322 Å^3
• Polar Surface Area: 30.71 Å^2
• Rotatable Bonds: 3
• Lipinski's Rule of Five: true

PROPERTIES

Product Information

• Salt Data: HBr